... initio molecular dynamics have appeared since the early1990s [3 8, 22 8, 33 8, 46 0, 48 5, 48 6, 51 0, 56 3, 56 4, 66 9, 78 4, 93 3, 93 4, 936–93 8, 94 3, 109 9, 110 3, 110 4, 112 3, 120 9, 127 2, 130 6, 130 7, 149 8, ... discretizationpoints and reducing their number, choosing sophisticated representations and internal coordinates, exploiting symmetry and decoupling of irrelevantmodes, implementing efficient sampling and smart ... entire system in terms of an electronic structure treatment, the hybrid, quantum/classical, or“QM/MM” molecular dynamics simulation methods, are outlined, includingcontinuum solvation models. Subsequently,...